Improved Quantum Theory of Many-Electron Systems. IV. Properties of GF Wavefunctions

Goddard, William A., III (1968) Improved Quantum Theory of Many-Electron Systems. IV. Properties of GF Wavefunctions. Journal of Chemical Physics, 48 (12). pp. 5337-5347. ISSN 0021-9606 http://resolver.caltech.edu/CaltechAUTHORS:20120829-145956135

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Abstract

The GF method for obtaining accurate many‐electron wavefunctions was described in a previous paper. In this paper, some of the properties of this method are explored, and it is shown that the Hellmann–Feynman, Koopmans', and Brillouin's theorems apply to GF wavefunctions. Calculations are reported on Li_2, CH_4, and CH_3 in order to demonstrate some aspects of the method.

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© 1968 American Institute of Physics. Received 24 July 1967. This research was partially supported by a grant (GP-6965) from the National Science Foundation. I thank Professor R. M. Pitzer and Dr. W. E. Palke for the use of their polyatomic integral program and Dr. R. M. Stevens for the use of the Nesbet-Stevens diatomic integral program.

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Funding Agency	Grant Number
NSF	GP-6965

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Other Numbering System Name	Other Numbering System ID
Caltech Gates and Crellin Laboratories of Chemistry	3575

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CaltechAUTHORS:20120829-145956135

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Official Citation:

Improved Quantum Theory of Many-Electron Systems. IV. Properties of GF Wavefunctions William A. Goddard III, J. Chem. Phys. 48, 5337 (1968), DOI:10.1063/1.1668225

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33687

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CaltechAUTHORS

Deposited By:

Jason Perez

Deposited On:

29 Aug 2012 22:29

Last Modified:

26 Dec 2012 16:04

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